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CHEMDIV-ZINC06749412

 MMsINC code: MMs01012108
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)N(Cc2ccccc2)CC)cc1
InChI:   InChI=1/C21H22N4O2S/c1-3-19-22-24(21(27)17-12-18-16(25(17)19)10-11-28-18)14-20(26)23(4-2)13-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.49806  SlogP: 4.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088682  Sterimol/B1: 2.36596  Sterimol/B2: 3.01797  Sterimol/B3: 5.55983
  Sterimol/B4: 8.00936  Sterimol/L: 17.4268 
 
 Surface and Volume Properties
  Accessible surface: 652.748  Positive charged surface: 368.661  Negative charged surface: 284.087  Volume: 377.375
  Hydrophobic surface: 530.061  Hydrophilic surface: 122.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.